REMARK Name = BDB008751 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.810 -1.276 0.336 0.00 0.00 +0.162 A ATOM 2 N LIG 1 0.669 -0.916 -0.374 0.00 0.00 -0.314 N ATOM 3 C LIG 1 -0.393 -1.648 0.126 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.187 -2.490 1.056 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.474 -3.426 1.750 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.774 -3.472 1.437 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.430 -2.686 0.552 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.762 -1.726 -0.116 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.521 -2.255 1.180 0.00 0.00 -0.206 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 5.538 -0.784 0.585 0.00 0.00 -0.041 A ATOM 11 C LIG 1 4.270 -1.367 0.697 0.00 0.00 +0.035 A ATOM 12 C LIG 1 3.155 -0.696 0.198 0.00 0.00 +0.107 A ATOM 13 N LIG 1 3.239 0.520 -0.387 0.00 0.00 -0.252 NA ATOM 14 C LIG 1 4.468 1.072 -0.485 0.00 0.00 +0.112 A ATOM 15 C LIG 1 5.628 0.470 -0.025 0.00 0.00 +0.023 A BRANCH 10 17 ATOM 16 C LIG 1 7.751 -1.839 0.008 0.00 0.00 +0.012 C ATOM 17 C LIG 1 6.757 -1.508 1.124 0.00 0.00 +0.013 C ATOM 18 C LIG 1 7.437 -0.712 2.241 0.00 0.00 +0.012 C ENDBRANCH 10 17 ENDBRANCH 1 12 BRANCH 6 19 ATOM 19 C LIG 1 -2.587 -4.509 2.166 0.00 0.00 +0.375 C ATOM 20 O LIG 1 -2.182 -5.322 2.981 0.00 0.00 -0.242 OA BRANCH 19 21 ATOM 21 O LIG 1 -3.903 -4.487 1.845 0.00 0.00 -0.475 OA ATOM 22 H LIG 1 -4.286 -5.206 2.388 0.00 0.00 +0.296 HD ENDBRANCH 19 21 ENDBRANCH 6 19 BRANCH 8 23 ATOM 23 N LIG 1 -2.431 -0.885 -0.996 0.00 0.00 -0.324 N ATOM 24 H LIG 1 -2.019 0.040 -1.024 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 -3.895 -0.836 -0.939 0.00 0.00 +0.072 C ATOM 26 C LIG 1 -4.385 -0.447 -2.338 0.00 0.00 +0.028 C BRANCH 25 27 ATOM 27 C LIG 1 -4.367 0.221 0.065 0.00 0.00 +0.009 C ATOM 28 C LIG 1 -5.898 0.315 0.328 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -5.549 0.679 1.785 0.00 0.00 +0.001 C ATOM 30 C LIG 1 -4.233 -0.098 1.582 0.00 0.00 +0.005 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 8 23 BRANCH 2 31 ATOM 31 C LIG 1 0.620 -0.072 -1.565 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 C LIG 1 0.052 1.310 -1.325 0.00 0.00 -0.027 A ATOM 33 C LIG 1 -0.695 1.924 -2.344 0.00 0.00 +0.009 A ATOM 34 C LIG 1 -1.249 3.197 -2.171 0.00 0.00 +0.046 A ATOM 35 C LIG 1 -1.051 3.893 -0.980 0.00 0.00 +0.130 A ATOM 36 C LIG 1 -0.285 3.301 0.027 0.00 0.00 +0.046 A ATOM 37 C LIG 1 0.267 2.028 -0.143 0.00 0.00 +0.009 A BRANCH 35 38 ATOM 38 O LIG 1 -1.528 5.134 -0.673 0.00 0.00 -0.406 OA BRANCH 38 39 ATOM 39 C LIG 1 -2.348 5.782 -1.629 0.00 0.00 +0.575 C ATOM 40 F LIG 1 -1.674 6.005 -2.778 0.00 0.00 -0.133 F ATOM 41 F LIG 1 -3.457 5.056 -1.891 0.00 0.00 -0.133 F ATOM 42 F LIG 1 -2.736 6.976 -1.131 0.00 0.00 -0.133 F ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 11